4-Bromo-3,5-dimethoxybenzaldehyde

C₉H₉BrO₃CAS 31558-40-4245.07 g/mol

Open in Covalent MOL file

Aldehyde Aryl halide Ether

Properties

Molecular formula: C₉H₉BrO₃
Molar mass: 245.07 g/mol
Exact mass: 243.9735 Da
Melting point: 110–111 °C
logP: 2.28Crippen estimate
Polar surface area: 35.5 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

31558-40-4

SMILES

COc1cc(C=O)cc(OC)c1Br

InChIKey

UGBJRYUNSXFPOX-UHFFFAOYSA-N

InChI

InChI=1S/C9H9BrO3/c1-12-7-3-6(5-11)4-8(13-2)9(7)10/h3-5H,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

Benzaldehyde, 4-bromo-3,5-dimethoxy-
3,5-Dimethoxy-4-bromobenzaldehyde

Work with 4-Bromo-3,5-dimethoxybenzaldehyde

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,4,5-Trimethoxybenzaldehyde86-81-766 % similar 3-Bromo-4,5-dimethoxybenzaldehyde6948-30-764 % similar Syringaldehyde134-96-361 % similar 5-Bromovanillin2973-76-460 % similar Veratraldehyde120-14-958 % similar 3-Bromo-4-methoxybenzaldehyde34841-06-056 % similar 2-Bromo-1,3,5-trimethoxybenzene1131-40-455 % similar 3,4-Dimethoxy-5-hydroxybenzaldehyde29865-90-554 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 4-bromo-2-methoxybenzoate139102-34-4 3-Bromo-5-ethoxy-4-hydroxybenzaldehyde3111-37-3 4-Bromo-2,5-dimethoxybenzaldehyde31558-41-5 Methyl 2-bromo-5-methoxybenzoate35450-36-3 Methyl 3-bromo-4-methoxybenzoate35450-37-4 6-Bromoveratraldehyde5392-10-9 2-Bromo-1-(4-hydroxy-3-(hydroxymethyl)phenyl)ethan-1-one62932-94-9 2-Bromo-4-methoxybenzeneacetic acid66916-99-2

Elsewhere

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